ethyl 3-[(2-methylphenyl)methyl]-1-(phenylcarbamoyl)piperidine-3-carboxylate

• ChemBase编号: 552684
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: C1(CN(C(=O)Nc2ccccc2)CCC1)(C(=O)OCC)Cc1c(C)cccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)Nc1ccccc1)Cc1ccccc1C
• InChI: InChI=1S/C23H28N2O3/c1-3-28-21(26)23(16-19-11-8-7-10-18(19)2)14-9-15-25(17-23)22(27)24-20-12-5-4-6-13-20/h4-8,10-13H,3,9,14-17H2,1-2H3,(H,24,27)
• InChIKey: ODDJQZHOVAZNJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2-methylphenyl)methyl]-1-(phenylcarbamoyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2-methylphenyl)methyl]-1-(phenylcarbamoyl)piperidine-3-carboxylate
• 别名: ethyl 1-(anilinocarbonyl)-3-(2-methylbenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.418209
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.7042913
• LogD (pH = 7.4): 4.704291
• Log P: 4.7042913
• 摩尔折射率: 111.3749 cm^3
• 极化性: 42.469772 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.75
• LOG S: -5.58
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4